3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride

C9H7ClF3NO3 — CID 123666012

IUPAC3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride
SMILESCOc1c(C(=O)Cl)c(CC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H7ClF3NO3/c1-17-6-5(7(10)15)4(2-9(11,12)13)3-14-8(6)16/h3H,2H2,1H3,(H,14,16)
InChIKeyFDIRVUDKWHVXLI-UHFFFAOYSA-N
MW269.61 g/mol
LogP1.87
Rot. Bonds3

About 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride

3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride (PubChem CID 123666012) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride.

Molecular Properties

Compound Name3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride
PubChem CID123666012
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Name3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride
SMILESCOc1c(C(=O)Cl)c(CC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H7ClF3NO3/c1-17-6-5(7(10)15)4(2-9(11,12)13)3-14-8(6)16/h3H,2H2,1H3,(H,14,16)
InChIKeyFDIRVUDKWHVXLI-UHFFFAOYSA-N
XLogP1.87
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-methoxy-6-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 134665312
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
6-methoxy-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
CID 134666645
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 134666729
5-(aminomethyl)-4-(difluoromethyl)-3-methoxy-1H-pyridin-2-one
CID 130083210
3-(difluoromethyl)-5-(hydroxymethyl)-4-methoxy-1H-pyridin-2-one
CID 130083413
methyl 2-[5-(fluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134663170
6-chloro-2-methoxy-3-(trifluoromethyl)benzoyl chloride
CID 171002787
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
1,5-dichloro-2-methoxy-3-(2,2,2-trifluoroethyl)benzene
CID 116932155
ethyl 5-methyl-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylate
CID 134665731
2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
CID 171547710

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride?
The IUPAC name of 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride (CID 123666012) is 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride.
What is the SMILES notation for 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride?
The canonical SMILES for 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride is COc1c(C(=O)Cl)c(CC(F)(F)F)c[nH]c1=O.
What is the InChIKey of 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride?
The InChIKey is FDIRVUDKWHVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-17-6-5(7(10)15)4(2-9(11,12)13)3-14-8(6)16/h3H,2H2,1H3,(H,14,16).
What are the key properties of 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride?
3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride has a molecular weight of 269.61 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-oxo-5-(2,2,2-trifluoroethyl)-1H-pyridine-4-carbonyl chloride is sourced from PubChem (CID 123666012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).